Waglerin ii

Structural Information

Molecular Formula

C₁₁₅H₁₇₇N₃₅O₂₇S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CSSC[C@@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N8CCC[C@H]8C(=O)N6)CC9=CC=C(C=C9)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)CN

InChI

InChI=1S/C115H177N35O27S2/c1-5-64(4)92(111(175)149-50-18-30-87(149)100(164)134-73(23-11-43-127-114(121)122)108(172)145-46-13-25-82(145)99(163)133-71(21-7-9-41-117)106(170)146-47-14-26-83(146)101(165)135-74(112(176)177)24-12-44-128-115(123)124)143-96(160)76(53-65-32-36-68(151)37-33-65)137-94(158)77(55-67-58-125-62-130-67)138-97(161)80-60-178-179-61-81(98(162)140-79(54-66-34-38-69(152)39-35-66)109(173)150-51-19-31-88(150)110(174)148-49-17-29-86(148)104(168)141-80)142-103(167)85-28-16-48-147(85)107(171)72(22-10-42-126-113(119)120)132-93(157)75(52-63(2)3)136-95(159)78(56-91(155)156)139-102(166)84-27-15-45-144(84)105(169)70(20-6-8-40-116)131-90(154)59-129-89(153)57-118/h32-39,58,62-64,70-88,92,151-152H,5-31,40-57,59-61,116-118H2,1-4H3,(H,125,130)(H,129,153)(H,131,154)(H,132,157)(H,133,163)(H,134,164)(H,135,165)(H,136,159)(H,137,158)(H,138,161)(H,139,166)(H,140,162)(H,141,168)(H,142,167)(H,143,160)(H,155,156)(H,176,177)(H4,119,120,126)(H4,121,122,127)(H4,123,124,128)/t64-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,92-/m0/s1

InChIKey

RVHCXPGDVMBEOV-CTCUIKTMSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,9S,12R,17R,20S)-12-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-9-[(4-hydroxyphenyl)methyl]-2,8,11,19-tetraoxo-14,15-dithia-1,7,10,18-tetrazatricyclo[18.3.0.03,7]tricosane-17-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 132427634